CAS 80890-47-7|Folimycin|(2R,3S,4R,6R)-6-{[(2S,4R,5S)-2-{4-[(4Z,6Z,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxyp...

General Information

Structure

Molecular Formula

C₄₆H₇₅NO₁₄

Molecular Mass

866.086

Exact Mass

865.51875609

Charge

InChI

InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15-,24-17-,25-20-,36-21+/t26?,27?,28-,29?,30?,31-,32?,33-,34?,35?,37-,38+,39?,40?,41?,42?,43-,46+/m1/s1

InChIKey

DJZCTUVALDDONK-RIZUKJEYSA-N

Canonic Smiles

C/C=C/C1O[C@@](O)(C[C@H]([C@@H]1C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)OC(=O)N)C(C(C(C1OC(=O)/C(=C\C(=C/C(C)C(O)C(C(C(C/C(=C\C=C/C1OC)/C)C)O)CC)\C)/OC)C)O)C

Isomeric Smiles

CCC1C(C(C/C(=C\C=C/C(C(OC(=O)/C(=C\C(=C/C(C1O)C)\C)/OC)C(C)C(C(C)[C@@]1(C[C@H]([C@@H](C(O1)/C=C/C)C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)OC(=O)N)O)O)O)OC)/C)C)O

Calculated Properties

JChem

Acid pKa

11.676701

H Acceptors

H Donor

LogD (pH = 5.5)

5.5929136

LogD (pH = 7.4)

5.5928907

Log P

5.5929136

Molar Refractivity

232.6526

Polarizability

91.369026

Polar Surface Area

225.92

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

FolimycinConcanamycin A

IUPAC name

(2R,3S,4R,6R)-6-{[(2S,4R,5S)-2-{4-[(4Z,6Z,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl}-2-hydroxy-5-methyl-6-[(1E)-prop-1-en-1-yl]oxan-4-yl]oxy}-4-hydroxy-2-methyloxan-3-yl carbamate

IUPAC Traditional name

Names and Identifiers

Registration numbers

PubChem SID

MDL Number

Beilstein Number

CAS Number

PubChem CID